ACCESSION: MSBNK-BAFG-CSL23111019330
RECORD_TITLE: Florasulam; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Florasulam
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₂H₈F₃N₅O₃S
CH$EXACT_MASS: 359.03
CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F
CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3
CH$LINK: CAS 145701-23-1
CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.723 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 360.0373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-01q9-9400000000-d53a5cbadf9ced6266b0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  38.012 1.1 16
  51.0024 2.2 33
  51.0204 1.4 21
  52.0157 3.6 54
  53.0109 0.7 10
  56.0031 0.9 13
  57.0114 2.2 33
  58.0055 1.1 16
  59.9967 2.4 36
  61.0043 10.5 158
  62.0126 32.2 487
  63.0075 0.7 10
  63.0201 33.6 508
  65.0235 1.7 25
  70.0055 2.5 37
  75.0011 5.2 78
  76.0151 2.9 43
  77.0096 1.6 24
  81.0107 59.5 900
  82.0067 0.7 10
  82.0185 66 999
  83.0149 0.8 12
  83.0255 2.1 31
  84.01 1.9 28
  85.0298 1.2 18
  87.0076 0.8 12
  88.0148 7.5 113
  89.0232 25.4 384
  90.0309 0.7 10
  96.0206 1.1 16
  97.016 1.5 22
  100.0159 1 15
  101.0165 22.3 337
  102.0246 14.5 219
  108.0212 9.3 140
  109.0295 51.4 778
  111.0197 0.7 10
  128.0285 2 30
  129.0356 39.5 597
//